UT theoretical chemistry code forum

Dear Professor,

When I used the CI-NEB method to calculate the reaction barrier, some problems appear. Attached is results given by nebef.pl, each force is zero. The related INCAR parameters of CI-NEB are given below. Why did this happened? How much impact does this error have for results?

IBRION = 3
POTIM=0
IOPT=7
ICHAIN=0
LCLIMB= .TRUE.
SPRING=-5
IMAGES=3

Most likely, you do not have our vtstcode linked into your vasp binary. You can grep for "VTST" in your OUTCAR to check.

Using 'grep VTST OUTCAR', there is no finding. So I do not have vtstcode linked into my VASP. However, my VASP can perform and search transition state. Is it using the built-in NEB optimizer in VASP to work?

Yes, that is right. The built in NEB calculator in vasp is fine, but it does not have the climbing image or NEB-aware optimizers.